tert-butyl 2-[2-[4-(benzenesulfonyl)-3-fluorophenyl]-4-fluorophenoxy]acetate

C24H22F2O5S — CID 90864916

IUPACtert-butyl 2-[2-[4-(benzenesulfonyl)-3-fluorophenyl]-4-fluorophenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(F)cc1-c1ccc(S(=O)(=O)c2ccccc2)c(F)c1
InChIInChI=1S/C24H22F2O5S/c1-24(2,3)31-23(27)15-30-21-11-10-17(25)14-19(21)16-9-12-22(20(26)13-16)32(28,29)18-7-5-4-6-8-18/h4-14H,15H2,1-3H3
InChIKeySZNUOBABKISGCD-UHFFFAOYSA-N
MW460.50 g/mol
LogP5.19
Rot. Bonds6

About tert-butyl 2-[2-[4-(benzenesulfonyl)-3-fluorophenyl]-4-fluorophenoxy]acetate

tert-butyl 2-[2-[4-(benzenesulfonyl)-3-fluorophenyl]-4-fluorophenoxy]acetate (PubChem CID 90864916) has the molecular formula C24H22F2O5S and a molecular weight of 460.50 g/mol. Its IUPAC name is tert-butyl 2-[2-[4-(benzenesulfonyl)-3-fluorophenyl]-4-fluorophenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[4-(benzenesulfonyl)-3-fluorophenyl]-4-fluorophenoxy]acetate
PubChem CID90864916
Molecular FormulaC24H22F2O5S
Molecular Weight460.50 g/mol
Exact Mass460.12
IUPAC Nametert-butyl 2-[2-[4-(benzenesulfonyl)-3-fluorophenyl]-4-fluorophenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(F)cc1-c1ccc(S(=O)(=O)c2ccccc2)c(F)c1
InChIInChI=1S/C24H22F2O5S/c1-24(2,3)31-23(27)15-30-21-11-10-17(25)14-19(21)16-9-12-22(20(26)13-16)32(28,29)18-7-5-4-6-8-18/h4-14H,15H2,1-3H3
InChIKeySZNUOBABKISGCD-UHFFFAOYSA-N
XLogP5.19
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.50
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[2-[4-(benzenesulfonyl)-3-fluorophenyl]-4-fluorophenoxy]acetate with MolForge

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Related Compounds

2-(4''-(Ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 53359023
2-(5-Ethyl-4''-(methylsulfonyl)biphenyl-2-yloxy)acetic acid
CID 9884103
3-(3,4-Difluorophenoxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)-5H-furan-2-one
CID 9908624
3-(4-Fluoro-phenoxy)-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 9929562
4-(4-Methanesulfonyl-phenyl)-5,5-dimethyl-3-phenoxy-5H-furan-2-one
CID 9950669
3-(4-Fluoro-2-methyl-phenoxy)-2-(4-methanesulfonyl-phenyl)-6-methyl-pyran-4-one
CID 10110822
3-(3-Fluoro-phenoxy)-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10156369
3-(3,5-Difluoro-phenoxy)-4-(4-methanesulfonyl-phenyl)-5,5-dimethyl-5H-furan-2-one
CID 10200639
3-(2,4-Difluorophenoxy)-5,5-dimethyl-4-(4-(methylsulfonyl)phenyl)-5H-furan-2-one
CID 10200640
2-[4-Fluoro-2-[2-(3-propylsulfonylphenyl)ethynyl]phenoxy]acetic acid
CID 46866377
2-(4''-(Methylsulfonyl)-5-(trifluoromethyl)biphenyl-2-yloxy)acetic acid
CID 54580765
(2S)-2-(4''-(ethylsulfonyl)-2''-methyl-5-(trifluoromethyl)biphenyl-2-yloxy)propanoic acid
CID 54584707

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[4-(benzenesulfonyl)-3-fluorophenyl]-4-fluorophenoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[4-(benzenesulfonyl)-3-fluorophenyl]-4-fluorophenoxy]acetate (CID 90864916) is tert-butyl 2-[2-[4-(benzenesulfonyl)-3-fluorophenyl]-4-fluorophenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[4-(benzenesulfonyl)-3-fluorophenyl]-4-fluorophenoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[4-(benzenesulfonyl)-3-fluorophenyl]-4-fluorophenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(F)cc1-c1ccc(S(=O)(=O)c2ccccc2)c(F)c1.
What is the InChIKey of tert-butyl 2-[2-[4-(benzenesulfonyl)-3-fluorophenyl]-4-fluorophenoxy]acetate?
The InChIKey is SZNUOBABKISGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2O5S/c1-24(2,3)31-23(27)15-30-21-11-10-17(25)14-19(21)16-9-12-22(20(26)13-16)32(28,29)18-7-5-4-6-8-18/h4-14H,15H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[4-(benzenesulfonyl)-3-fluorophenyl]-4-fluorophenoxy]acetate?
tert-butyl 2-[2-[4-(benzenesulfonyl)-3-fluorophenyl]-4-fluorophenoxy]acetate has a molecular weight of 460.50 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[4-(benzenesulfonyl)-3-fluorophenyl]-4-fluorophenoxy]acetate is sourced from PubChem (CID 90864916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).